General Information of the Compound
Compound ID
CP0404967
Compound Name
(2R)-2-amino-N-[(2R)-5-(diaminomethylideneamino)-1-phenylpentan-2-yl]-3-(4-fluorophenyl)propanamide
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Structure
Formula
C21H28FN5O
Molecular Weight
385.487
Canonical SMILES
N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCCN=C(N)N)Cc1ccccc1
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InChI
InChI=1S/C21H28FN5O/c22-17-10-8-16(9-11-17)14-19(23)20(28)27-18(7-4-12-26-21(24)25)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,27,28)(H4,24,25,26)/t18-,19-/m1/s1
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InChIKey
FWXWLUZMESYEFC-RTBURBONSA-N
Physicochemical Property
logP
1.4766
Rotatable Bonds
10
Heavy Atom Count
28
Polar Areas
119.52
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24882666
SID: 50138410
ChEMBL ID
CHEMBL258295
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01325, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
2
Ki = 3500 nM
   TI
   LI
   LO
   TS
Protein ID: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
2
Ki = 4200 nM
   TI
   LI
   LO
   TS
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 25000 nM
   TI
   LI
   LO
   TS